CH2=CH-CH2I





Iodine


Nuclear Quadrupole Coupling Constants

in cis 3-Iodopropene

 







 
Calculation of the 127I nqcc tensor in cis 3-iodopropene was made here on a molecular structure given by MP2/6-311+G(d,p) optimization; and on this same structure but with empirically corrected C-C, C=C, and CH bond lengths.  These nqcc's are given in Table 1.  Structure parameters are given in Table 2, rotational constants in Table 3.
 
In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
RSD is the calibration residual standard deviation of the B1LYP/6-311G(df,p) model for calculation of the nqcc's, which may be taken as an estimate of the uncertainties in the calculated nqcc's (uncertainties in the optimized molecular structures notwithstanding).
 

 







   






Table 1. 127I nqcc's in cis 3-Iodopropene (MHz).  
 
Calc (1) was made on the MP2/6-311+G(d,p) optimized molecular structure.
Calc (2) was made on this same structure but with empirically corrected C-C, C=C, and CH bond lengths.
 


Calc (1)
Calc (2)
Expt.
   




Xaa - 1096.1 - 1101.1
Xbb   146.1   153.2
Xcc   950.0   947.9
|Xab| 1272.0 1267.3
 
RSD 15.2 (1.23 %) 15.2 (1.23 %)
 
Xxx   940.6   940.0
Xyy   950.0   947.9
Xzz - 1890.6 - 1887.9
ETA 0.0050 0.0041
Øz,a 31.99 31.84
Øa,CI 33.26 33.10
Øz,CI   1.28   1.27
   
 
 
Table 2.  cis 3-Iodopropene.  Heavy atom structure parameters (Å and degrees).  Complete structures are given here in Z-matrix representation.
 

r (1) = MP2/6-311+G(d,p) opt
r (2) = r (1) with corrected C-C, C=C, and CH bond lengths.
  r (1)   r (2)
IC 2.1583 2.1583
C-C 1.5003 1.4941
C=C 1.3389 1.3299
IC-C 116.29 116.29
C-C=C 128.38 128.38
 

 







 

Table 3.   cis 3-Iodopropene.  Rotational constants (MHz).  
 
r (1) = MP2/6-311+G(d,p) opt
r (2) = r (1) with corrected C-C, C=C, and CH bond lengths.
  r (1)   r (2) Expt.

A 12076.44 12177.26
B   1971.86   1978.53
C   1713.22   1720.21

 
 
2-Iodopropene gauche 3-Iodopropene
2-Chloropropene 3-Chloropropene gauche 3-Chloropropene
2-Bromopropene gauche 3-Bromopropene

 








 








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Last Modified 21 Nov 2009